N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide

• ChemBase ID: 735728
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1CCCCCC1
• InChI: InChI=1S/C20H28N4O/c25-20(19-6-3-1-2-4-7-19)24(16-18-8-10-21-11-9-18)14-5-13-23-15-12-22-17-23/h8-12,15,17,19H,1-7,13-14,16H2
• InChIKey: XRBXCHKHJHFPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8063804
• LogD (pH = 7.4): 2.3785372
• Log P: 2.448822
• Molar Refractivity: 99.3241 cm^3
• Polarizability: 38.412106 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -2.51
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7